1-benzyl-1-(2,2-difluoroethyl)-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea

C16H19F2N3OS — CID 75379982

IUPAC1-benzyl-1-(2,2-difluoroethyl)-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
SMILESCc1csc(C(C)NC(=O)N(Cc2ccccc2)CC(F)F)n1
InChIInChI=1S/C16H19F2N3OS/c1-11-10-23-15(19-11)12(2)20-16(22)21(9-14(17)18)8-13-6-4-3-5-7-13/h3-7,10,12,14H,8-9H2,1-2H3,(H,20,22)
InChIKeyXKNDYPHSEOTUFQ-UHFFFAOYSA-N
MW339.41 g/mol
LogP3.99
Rot. Bonds6

About 1-benzyl-1-(2,2-difluoroethyl)-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea

1-benzyl-1-(2,2-difluoroethyl)-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea (PubChem CID 75379982) has the molecular formula C16H19F2N3OS and a molecular weight of 339.41 g/mol. Its IUPAC name is 1-benzyl-1-(2,2-difluoroethyl)-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-benzyl-1-(2,2-difluoroethyl)-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
PubChem CID75379982
Molecular FormulaC16H19F2N3OS
Molecular Weight339.41 g/mol
Exact Mass339.12
IUPAC Name1-benzyl-1-(2,2-difluoroethyl)-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
SMILESCc1csc(C(C)NC(=O)N(Cc2ccccc2)CC(F)F)n1
InChIInChI=1S/C16H19F2N3OS/c1-11-10-23-15(19-11)12(2)20-16(22)21(9-14(17)18)8-13-6-4-3-5-7-13/h3-7,10,12,14H,8-9H2,1-2H3,(H,20,22)
InChIKeyXKNDYPHSEOTUFQ-UHFFFAOYSA-N
XLogP3.99
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-1-(2,2-difluoroethyl)-3-(1-pyridin-4-ylethyl)urea
CID 71919619
1,1-diethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 115609023
1,1-diethyl-3-[(1S)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]urea
CID 95760758
2-methyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-oxopropanoic acid
CID 114898569
benzyl-[(1S,2S)-1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)propan-2-yl]carbamic acid
CID 66716649
1-butyl-1-(2-hydroxyethyl)-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 110930009
3-bromo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 82108654
1-benzyl-1-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 97352620
4-[[benzyl(2,2-difluoroethyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027679
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 111119603
N'-benzyl-N'-(2,2-difluoroethyl)-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]oxamide
CID 122149768
N-methyl-N-[[2-[[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamoylamino]phenyl]methyl]acetamide
CID 95311038

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(2,2-difluoroethyl)-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
The IUPAC name of 1-benzyl-1-(2,2-difluoroethyl)-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea (CID 75379982) is 1-benzyl-1-(2,2-difluoroethyl)-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-benzyl-1-(2,2-difluoroethyl)-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
The canonical SMILES for 1-benzyl-1-(2,2-difluoroethyl)-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea is Cc1csc(C(C)NC(=O)N(Cc2ccccc2)CC(F)F)n1.
What is the InChIKey of 1-benzyl-1-(2,2-difluoroethyl)-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
The InChIKey is XKNDYPHSEOTUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3OS/c1-11-10-23-15(19-11)12(2)20-16(22)21(9-14(17)18)8-13-6-4-3-5-7-13/h3-7,10,12,14H,8-9H2,1-2H3,(H,20,22).
What are the key properties of 1-benzyl-1-(2,2-difluoroethyl)-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
1-benzyl-1-(2,2-difluoroethyl)-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea has a molecular weight of 339.41 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(2,2-difluoroethyl)-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea is sourced from PubChem (CID 75379982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).